USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 SER OG : rot 150:sc= -0.866 USER MOD Single : A 1 GLY N :NH3+ -172:sc= -0.0963 (180deg=-0.22) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 99:sc= 1.2 USER MOD Single : A 29 SER OG : rot 91:sc= 0.961 USER MOD Single : A 32 GLN : amide:sc= -0.0749 X(o=-0.075,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.618 1.716 -0.478 1.00 0.40 N ATOM 2 CA GLY A 1 2.505 0.584 -0.286 1.00 21.01 C ATOM 3 C GLY A 1 2.218 -0.548 -1.252 1.00 74.11 C ATOM 4 O GLY A 1 3.065 -1.412 -1.477 1.00 62.23 O ATOM 0 H1 GLY A 1 1.939 2.512 0.110 1.00 0.40 H new ATOM 0 H2 GLY A 1 1.628 1.999 -1.479 1.00 0.40 H new ATOM 0 H3 GLY A 1 0.651 1.450 -0.203 1.00 0.40 H new ATOM 0 HA2 GLY A 1 3.538 0.910 -0.410 1.00 21.01 H new ATOM 0 HA3 GLY A 1 2.407 0.219 0.736 1.00 21.01 H new ATOM 8 N PHE A 2 1.018 -0.546 -1.824 1.00 0.40 N ATOM 9 CA PHE A 2 0.620 -1.582 -2.769 1.00 53.14 C ATOM 10 C PHE A 2 1.487 -1.536 -4.024 1.00 55.43 C ATOM 11 O PHE A 2 1.491 -2.472 -4.824 1.00 43.41 O ATOM 12 CB PHE A 2 -0.854 -1.418 -3.147 1.00 41.15 C ATOM 13 CG PHE A 2 -1.736 -2.507 -2.607 1.00 12.41 C ATOM 14 CD1 PHE A 2 -1.886 -2.681 -1.240 1.00 50.54 C ATOM 15 CD2 PHE A 2 -2.416 -3.356 -3.465 1.00 11.30 C ATOM 16 CE1 PHE A 2 -2.697 -3.682 -0.740 1.00 64.15 C ATOM 17 CE2 PHE A 2 -3.229 -4.359 -2.971 1.00 4.22 C ATOM 18 CZ PHE A 2 -3.370 -4.521 -1.607 1.00 23.44 C ATOM 0 H PHE A 2 0.305 0.162 -1.649 1.00 0.40 H new ATOM 0 HA PHE A 2 0.759 -2.550 -2.288 1.00 53.14 H new ATOM 0 HB2 PHE A 2 -1.211 -0.456 -2.778 1.00 41.15 H new ATOM 0 HB3 PHE A 2 -0.942 -1.395 -4.233 1.00 41.15 H new ATOM 0 HD1 PHE A 2 -1.363 -2.027 -0.558 1.00 50.54 H new ATOM 0 HD2 PHE A 2 -2.310 -3.233 -4.533 1.00 11.30 H new ATOM 0 HE1 PHE A 2 -2.805 -3.808 0.327 1.00 64.15 H new ATOM 0 HE2 PHE A 2 -3.753 -5.015 -3.651 1.00 4.22 H new ATOM 0 HZ PHE A 2 -4.006 -5.303 -1.218 1.00 23.44 H new ATOM 28 N PHE A 3 2.219 -0.439 -4.190 1.00 72.12 N ATOM 29 CA PHE A 3 3.089 -0.269 -5.348 1.00 13.40 C ATOM 30 C PHE A 3 4.555 -0.422 -4.954 1.00 31.11 C ATOM 31 O PHE A 3 5.426 -0.575 -5.810 1.00 11.43 O ATOM 32 CB PHE A 3 2.861 1.103 -5.986 1.00 3.52 C ATOM 33 CG PHE A 3 1.471 1.292 -6.522 1.00 41.21 C ATOM 34 CD1 PHE A 3 0.926 0.378 -7.409 1.00 22.42 C ATOM 35 CD2 PHE A 3 0.709 2.385 -6.140 1.00 23.32 C ATOM 36 CE1 PHE A 3 -0.353 0.548 -7.904 1.00 10.11 C ATOM 37 CE2 PHE A 3 -0.570 2.560 -6.631 1.00 54.22 C ATOM 38 CZ PHE A 3 -1.102 1.642 -7.515 1.00 62.52 C ATOM 0 H PHE A 3 2.227 0.345 -3.538 1.00 72.12 H new ATOM 0 HA PHE A 3 2.843 -1.045 -6.073 1.00 13.40 H new ATOM 0 HB2 PHE A 3 3.065 1.877 -5.246 1.00 3.52 H new ATOM 0 HB3 PHE A 3 3.576 1.241 -6.797 1.00 3.52 H new ATOM 0 HD1 PHE A 3 1.508 -0.478 -7.717 1.00 22.42 H new ATOM 0 HD2 PHE A 3 1.120 3.108 -5.451 1.00 23.32 H new ATOM 0 HE1 PHE A 3 -0.766 -0.173 -8.594 1.00 10.11 H new ATOM 0 HE2 PHE A 3 -1.154 3.415 -6.324 1.00 54.22 H new ATOM 0 HZ PHE A 3 -2.101 1.779 -7.901 1.00 62.52 H new ATOM 48 N ALA A 4 4.819 -0.380 -3.652 1.00 50.21 N ATOM 49 CA ALA A 4 6.178 -0.515 -3.144 1.00 23.53 C ATOM 50 C ALA A 4 6.302 -1.725 -2.224 1.00 22.41 C ATOM 51 O ALA A 4 7.260 -1.840 -1.457 1.00 73.25 O ATOM 52 CB ALA A 4 6.597 0.751 -2.412 1.00 51.20 C ATOM 0 H ALA A 4 4.109 -0.254 -2.930 1.00 50.21 H new ATOM 0 HA ALA A 4 6.843 -0.667 -3.994 1.00 23.53 H new ATOM 0 HB1 ALA A 4 7.614 0.635 -2.038 1.00 51.20 H new ATOM 0 HB2 ALA A 4 6.556 1.598 -3.097 1.00 51.20 H new ATOM 0 HB3 ALA A 4 5.921 0.928 -1.576 1.00 51.20 H new ATOM 58 N LEU A 5 5.329 -2.626 -2.304 1.00 15.41 N ATOM 59 CA LEU A 5 5.328 -3.828 -1.478 1.00 2.24 C ATOM 60 C LEU A 5 6.269 -4.883 -2.051 1.00 75.01 C ATOM 61 O LEU A 5 6.630 -5.843 -1.369 1.00 41.43 O ATOM 62 CB LEU A 5 3.912 -4.395 -1.369 1.00 31.41 C ATOM 63 CG LEU A 5 3.741 -5.601 -0.444 1.00 0.22 C ATOM 64 CD1 LEU A 5 4.079 -6.889 -1.178 1.00 25.13 C ATOM 65 CD2 LEU A 5 4.609 -5.448 0.797 1.00 34.00 C ATOM 0 H LEU A 5 4.530 -2.547 -2.933 1.00 15.41 H new ATOM 0 HA LEU A 5 5.680 -3.556 -0.483 1.00 2.24 H new ATOM 0 HB2 LEU A 5 3.250 -3.601 -1.024 1.00 31.41 H new ATOM 0 HB3 LEU A 5 3.578 -4.678 -2.367 1.00 31.41 H new ATOM 0 HG LEU A 5 2.698 -5.649 -0.130 1.00 0.22 H new ATOM 0 HD11 LEU A 5 3.952 -7.736 -0.504 1.00 25.13 H new ATOM 0 HD12 LEU A 5 3.415 -7.004 -2.035 1.00 25.13 H new ATOM 0 HD13 LEU A 5 5.113 -6.851 -1.522 1.00 25.13 H new ATOM 0 HD21 LEU A 5 4.475 -6.315 1.444 1.00 34.00 H new ATOM 0 HD22 LEU A 5 5.656 -5.374 0.502 1.00 34.00 H new ATOM 0 HD23 LEU A 5 4.319 -4.545 1.335 1.00 34.00 H new ATOM 77 N ILE A 6 6.662 -4.698 -3.307 1.00 2.44 N ATOM 78 CA ILE A 6 7.563 -5.632 -3.970 1.00 2.20 C ATOM 79 C ILE A 6 8.934 -5.641 -3.303 1.00 4.21 C ATOM 80 O ILE A 6 9.455 -6.686 -2.912 1.00 43.22 O ATOM 81 CB ILE A 6 7.733 -5.287 -5.462 1.00 33.45 C ATOM 82 CG1 ILE A 6 6.648 -5.976 -6.293 1.00 24.12 C ATOM 83 CG2 ILE A 6 9.117 -5.694 -5.945 1.00 33.10 C ATOM 84 CD1 ILE A 6 5.286 -5.967 -5.635 1.00 61.33 C ATOM 0 H ILE A 6 6.371 -3.910 -3.885 1.00 2.44 H new ATOM 0 HA ILE A 6 7.113 -6.621 -3.883 1.00 2.20 H new ATOM 0 HB ILE A 6 7.629 -4.209 -5.586 1.00 33.45 H new ATOM 0 HG12 ILE A 6 6.577 -5.484 -7.263 1.00 24.12 H new ATOM 0 HG13 ILE A 6 6.945 -7.008 -6.480 1.00 24.12 H new ATOM 0 HG21 ILE A 6 9.222 -5.444 -7.001 1.00 33.10 H new ATOM 0 HG22 ILE A 6 9.874 -5.162 -5.369 1.00 33.10 H new ATOM 0 HG23 ILE A 6 9.248 -6.768 -5.812 1.00 33.10 H new ATOM 0 HD11 ILE A 6 4.567 -6.472 -6.280 1.00 61.33 H new ATOM 0 HD12 ILE A 6 5.341 -6.485 -4.678 1.00 61.33 H new ATOM 0 HD13 ILE A 6 4.967 -4.937 -5.473 1.00 61.33 H new ATOM 96 N PRO A 7 9.534 -4.449 -3.167 1.00 10.24 N ATOM 97 CA PRO A 7 10.852 -4.292 -2.544 1.00 71.12 C ATOM 98 C PRO A 7 10.819 -4.557 -1.043 1.00 1.01 C ATOM 99 O PRO A 7 11.832 -4.918 -0.443 1.00 71.11 O ATOM 100 CB PRO A 7 11.203 -2.828 -2.821 1.00 64.34 C ATOM 101 CG PRO A 7 9.888 -2.147 -2.984 1.00 64.44 C ATOM 102 CD PRO A 7 8.971 -3.162 -3.609 1.00 63.03 C ATOM 0 HA PRO A 7 11.578 -5.001 -2.942 1.00 71.12 H new ATOM 0 HB2 PRO A 7 11.774 -2.395 -1.999 1.00 64.34 H new ATOM 0 HB3 PRO A 7 11.813 -2.730 -3.719 1.00 64.34 H new ATOM 0 HG2 PRO A 7 9.501 -1.811 -2.022 1.00 64.44 H new ATOM 0 HG3 PRO A 7 9.981 -1.264 -3.616 1.00 64.44 H new ATOM 0 HD2 PRO A 7 7.942 -3.036 -3.271 1.00 63.03 H new ATOM 0 HD3 PRO A 7 8.962 -3.080 -4.696 1.00 63.03 H new ATOM 110 N LYS A 8 9.649 -4.376 -0.440 1.00 52.23 N ATOM 111 CA LYS A 8 9.483 -4.597 0.991 1.00 14.23 C ATOM 112 C LYS A 8 9.221 -6.070 1.288 1.00 64.12 C ATOM 113 O LYS A 8 9.446 -6.537 2.405 1.00 63.23 O ATOM 114 CB LYS A 8 8.330 -3.745 1.529 1.00 23.32 C ATOM 115 CG LYS A 8 7.677 -4.322 2.773 1.00 1.03 C ATOM 116 CD LYS A 8 8.622 -4.295 3.963 1.00 63.43 C ATOM 117 CE LYS A 8 8.712 -2.905 4.572 1.00 3.21 C ATOM 118 NZ LYS A 8 9.705 -2.848 5.681 1.00 33.40 N ATOM 0 H LYS A 8 8.801 -4.076 -0.921 1.00 52.23 H new ATOM 0 HA LYS A 8 10.408 -4.303 1.488 1.00 14.23 H new ATOM 0 HB2 LYS A 8 8.702 -2.746 1.754 1.00 23.32 H new ATOM 0 HB3 LYS A 8 7.575 -3.636 0.750 1.00 23.32 H new ATOM 0 HG2 LYS A 8 6.777 -3.754 3.009 1.00 1.03 H new ATOM 0 HG3 LYS A 8 7.365 -5.348 2.578 1.00 1.03 H new ATOM 0 HD2 LYS A 8 8.278 -5.002 4.718 1.00 63.43 H new ATOM 0 HD3 LYS A 8 9.614 -4.621 3.649 1.00 63.43 H new ATOM 0 HE2 LYS A 8 8.989 -2.187 3.800 1.00 3.21 H new ATOM 0 HE3 LYS A 8 7.732 -2.608 4.946 1.00 3.21 H new ATOM 0 HZ1 LYS A 8 9.737 -1.884 6.070 1.00 33.40 H new ATOM 0 HZ2 LYS A 8 9.428 -3.514 6.430 1.00 33.40 H new ATOM 0 HZ3 LYS A 8 10.645 -3.106 5.319 1.00 33.40 H new ATOM 132 N ILE A 9 8.747 -6.796 0.281 1.00 22.42 N ATOM 133 CA ILE A 9 8.459 -8.217 0.434 1.00 15.25 C ATOM 134 C ILE A 9 9.735 -9.013 0.684 1.00 34.34 C ATOM 135 O ILE A 9 9.741 -9.966 1.464 1.00 33.41 O ATOM 136 CB ILE A 9 7.748 -8.784 -0.808 1.00 72.25 C ATOM 137 CG1 ILE A 9 6.583 -9.684 -0.391 1.00 12.24 C ATOM 138 CG2 ILE A 9 8.732 -9.553 -1.677 1.00 45.30 C ATOM 139 CD1 ILE A 9 7.022 -10.982 0.249 1.00 35.41 C ATOM 0 H ILE A 9 8.554 -6.424 -0.649 1.00 22.42 H new ATOM 0 HA ILE A 9 7.799 -8.314 1.296 1.00 15.25 H new ATOM 0 HB ILE A 9 7.350 -7.953 -1.390 1.00 72.25 H new ATOM 0 HG12 ILE A 9 5.947 -9.141 0.308 1.00 12.24 H new ATOM 0 HG13 ILE A 9 5.975 -9.908 -1.268 1.00 12.24 H new ATOM 0 HG21 ILE A 9 8.214 -9.948 -2.551 1.00 45.30 H new ATOM 0 HG22 ILE A 9 9.531 -8.886 -1.999 1.00 45.30 H new ATOM 0 HG23 ILE A 9 9.156 -10.377 -1.104 1.00 45.30 H new ATOM 0 HD11 ILE A 9 6.145 -11.570 0.519 1.00 35.41 H new ATOM 0 HD12 ILE A 9 7.634 -11.546 -0.455 1.00 35.41 H new ATOM 0 HD13 ILE A 9 7.605 -10.767 1.145 1.00 35.41 H new ATOM 151 N ILE A 10 10.814 -8.615 0.019 1.00 32.23 N ATOM 152 CA ILE A 10 12.097 -9.290 0.172 1.00 73.13 C ATOM 153 C ILE A 10 12.961 -8.597 1.219 1.00 5.01 C ATOM 154 O ILE A 10 13.885 -9.195 1.771 1.00 34.35 O ATOM 155 CB ILE A 10 12.867 -9.342 -1.161 1.00 21.41 C ATOM 156 CG1 ILE A 10 12.196 -10.323 -2.125 1.00 21.02 C ATOM 157 CG2 ILE A 10 14.317 -9.737 -0.919 1.00 54.45 C ATOM 158 CD1 ILE A 10 11.887 -11.667 -1.502 1.00 43.43 C ATOM 0 H ILE A 10 10.826 -7.829 -0.631 1.00 32.23 H new ATOM 0 HA ILE A 10 11.882 -10.308 0.498 1.00 73.13 H new ATOM 0 HB ILE A 10 12.851 -8.350 -1.612 1.00 21.41 H new ATOM 0 HG12 ILE A 10 11.270 -9.881 -2.494 1.00 21.02 H new ATOM 0 HG13 ILE A 10 12.844 -10.472 -2.988 1.00 21.02 H new ATOM 0 HG21 ILE A 10 14.849 -9.770 -1.870 1.00 54.45 H new ATOM 0 HG22 ILE A 10 14.789 -9.005 -0.264 1.00 54.45 H new ATOM 0 HG23 ILE A 10 14.353 -10.720 -0.449 1.00 54.45 H new ATOM 0 HD11 ILE A 10 11.413 -12.311 -2.243 1.00 43.43 H new ATOM 0 HD12 ILE A 10 12.812 -12.130 -1.158 1.00 43.43 H new ATOM 0 HD13 ILE A 10 11.213 -11.530 -0.656 1.00 43.43 H new ATOM 170 N SER A 11 12.655 -7.332 1.489 1.00 71.12 N ATOM 171 CA SER A 11 13.405 -6.556 2.469 1.00 3.01 C ATOM 172 C SER A 11 13.522 -7.314 3.788 1.00 61.01 C ATOM 173 O SER A 11 14.551 -7.256 4.461 1.00 63.42 O ATOM 174 CB SER A 11 12.731 -5.203 2.704 1.00 43.34 C ATOM 175 OG SER A 11 11.771 -5.284 3.743 1.00 62.43 O ATOM 0 H SER A 11 11.892 -6.823 1.042 1.00 71.12 H new ATOM 0 HA SER A 11 14.408 -6.391 2.074 1.00 3.01 H new ATOM 0 HB2 SER A 11 13.484 -4.457 2.958 1.00 43.34 H new ATOM 0 HB3 SER A 11 12.249 -4.869 1.785 1.00 43.34 H new ATOM 0 HG SER A 11 11.708 -4.418 4.198 1.00 62.43 H new ATOM 181 N SER A 12 12.459 -8.025 4.151 1.00 40.40 N ATOM 182 CA SER A 12 12.439 -8.792 5.391 1.00 44.30 C ATOM 183 C SER A 12 12.923 -10.219 5.154 1.00 23.14 C ATOM 184 O SER A 12 14.029 -10.599 5.540 1.00 42.23 O ATOM 185 CB SER A 12 11.028 -8.811 5.981 1.00 2.34 C ATOM 186 OG SER A 12 10.893 -7.847 7.012 1.00 63.04 O ATOM 0 H SER A 12 11.600 -8.086 3.604 1.00 40.40 H new ATOM 0 HA SER A 12 13.114 -8.310 6.099 1.00 44.30 H new ATOM 0 HB2 SER A 12 10.299 -8.612 5.195 1.00 2.34 H new ATOM 0 HB3 SER A 12 10.809 -9.803 6.376 1.00 2.34 H new ATOM 0 HG SER A 12 9.982 -7.878 7.372 1.00 63.04 H new ATOM 192 N PRO A 13 12.075 -11.030 4.505 1.00 62.40 N ATOM 193 CA PRO A 13 12.394 -12.429 4.201 1.00 15.33 C ATOM 194 C PRO A 13 13.483 -12.558 3.142 1.00 30.53 C ATOM 195 O PRO A 13 14.055 -11.561 2.700 1.00 24.33 O ATOM 196 CB PRO A 13 11.069 -12.988 3.677 1.00 73.21 C ATOM 197 CG PRO A 13 10.341 -11.802 3.144 1.00 62.51 C ATOM 198 CD PRO A 13 10.741 -10.645 4.017 1.00 54.13 C ATOM 0 HA PRO A 13 12.781 -12.958 5.072 1.00 15.33 H new ATOM 0 HB2 PRO A 13 11.234 -13.734 2.899 1.00 73.21 H new ATOM 0 HB3 PRO A 13 10.503 -13.476 4.471 1.00 73.21 H new ATOM 0 HG2 PRO A 13 10.607 -11.616 2.103 1.00 62.51 H new ATOM 0 HG3 PRO A 13 9.263 -11.960 3.174 1.00 62.51 H new ATOM 0 HD2 PRO A 13 10.773 -9.711 3.456 1.00 54.13 H new ATOM 0 HD3 PRO A 13 10.039 -10.500 4.838 1.00 54.13 H new ATOM 206 N LEU A 14 13.765 -13.792 2.739 1.00 60.24 N ATOM 207 CA LEU A 14 14.786 -14.052 1.730 1.00 64.41 C ATOM 208 C LEU A 14 14.272 -15.024 0.672 1.00 0.41 C ATOM 209 O LEU A 14 15.016 -15.871 0.178 1.00 42.33 O ATOM 210 CB LEU A 14 16.047 -14.617 2.387 1.00 45.35 C ATOM 211 CG LEU A 14 15.839 -15.793 3.341 1.00 75.13 C ATOM 212 CD1 LEU A 14 15.557 -17.069 2.562 1.00 42.32 C ATOM 213 CD2 LEU A 14 17.053 -15.972 4.240 1.00 34.25 C ATOM 0 H LEU A 14 13.301 -14.628 3.095 1.00 60.24 H new ATOM 0 HA LEU A 14 15.028 -13.108 1.242 1.00 64.41 H new ATOM 0 HB2 LEU A 14 16.733 -14.931 1.600 1.00 45.35 H new ATOM 0 HB3 LEU A 14 16.538 -13.813 2.935 1.00 45.35 H new ATOM 0 HG LEU A 14 14.975 -15.577 3.970 1.00 75.13 H new ATOM 0 HD11 LEU A 14 15.412 -17.895 3.258 1.00 42.32 H new ATOM 0 HD12 LEU A 14 14.657 -16.937 1.962 1.00 42.32 H new ATOM 0 HD13 LEU A 14 16.400 -17.290 1.908 1.00 42.32 H new ATOM 0 HD21 LEU A 14 16.887 -16.814 4.912 1.00 34.25 H new ATOM 0 HD22 LEU A 14 17.934 -16.165 3.628 1.00 34.25 H new ATOM 0 HD23 LEU A 14 17.209 -15.066 4.825 1.00 34.25 H new ATOM 225 N PHE A 15 12.995 -14.893 0.328 1.00 62.34 N ATOM 226 CA PHE A 15 12.381 -15.759 -0.673 1.00 2.51 C ATOM 227 C PHE A 15 12.607 -15.210 -2.079 1.00 10.23 C ATOM 228 O PHE A 15 12.056 -15.721 -3.054 1.00 34.15 O ATOM 229 CB PHE A 15 10.882 -15.901 -0.404 1.00 32.14 C ATOM 230 CG PHE A 15 10.020 -15.322 -1.489 1.00 1.10 C ATOM 231 CD1 PHE A 15 9.698 -13.974 -1.491 1.00 71.41 C ATOM 232 CD2 PHE A 15 9.532 -16.125 -2.507 1.00 32.32 C ATOM 233 CE1 PHE A 15 8.905 -13.438 -2.489 1.00 24.14 C ATOM 234 CE2 PHE A 15 8.739 -15.595 -3.507 1.00 44.41 C ATOM 235 CZ PHE A 15 8.425 -14.250 -3.497 1.00 52.34 C ATOM 0 H PHE A 15 12.366 -14.196 0.727 1.00 62.34 H new ATOM 0 HA PHE A 15 12.850 -16.741 -0.605 1.00 2.51 H new ATOM 0 HB2 PHE A 15 10.641 -16.957 -0.285 1.00 32.14 H new ATOM 0 HB3 PHE A 15 10.642 -15.411 0.540 1.00 32.14 H new ATOM 0 HD1 PHE A 15 10.071 -13.335 -0.704 1.00 71.41 H new ATOM 0 HD2 PHE A 15 9.774 -17.177 -2.519 1.00 32.32 H new ATOM 0 HE1 PHE A 15 8.662 -12.386 -2.480 1.00 24.14 H new ATOM 0 HE2 PHE A 15 8.365 -16.232 -4.295 1.00 44.41 H new ATOM 0 HZ PHE A 15 7.805 -13.834 -4.277 1.00 52.34 H new ATOM 245 N LYS A 16 13.422 -14.165 -2.175 1.00 54.54 N ATOM 246 CA LYS A 16 13.723 -13.545 -3.460 1.00 55.25 C ATOM 247 C LYS A 16 13.990 -14.603 -4.526 1.00 21.44 C ATOM 248 O LYS A 16 13.730 -14.388 -5.710 1.00 14.21 O ATOM 249 CB LYS A 16 14.933 -12.618 -3.332 1.00 5.02 C ATOM 250 CG LYS A 16 16.264 -13.328 -3.510 1.00 44.11 C ATOM 251 CD LYS A 16 16.534 -14.301 -2.375 1.00 32.13 C ATOM 252 CE LYS A 16 17.893 -14.053 -1.739 1.00 21.21 C ATOM 253 NZ LYS A 16 19.005 -14.555 -2.593 1.00 51.33 N ATOM 0 H LYS A 16 13.886 -13.730 -1.378 1.00 54.54 H new ATOM 0 HA LYS A 16 12.855 -12.959 -3.764 1.00 55.25 H new ATOM 0 HB2 LYS A 16 14.852 -11.824 -4.074 1.00 5.02 H new ATOM 0 HB3 LYS A 16 14.913 -12.141 -2.352 1.00 5.02 H new ATOM 0 HG2 LYS A 16 16.267 -13.865 -4.459 1.00 44.11 H new ATOM 0 HG3 LYS A 16 17.066 -12.592 -3.558 1.00 44.11 H new ATOM 0 HD2 LYS A 16 15.755 -14.205 -1.619 1.00 32.13 H new ATOM 0 HD3 LYS A 16 16.489 -15.323 -2.752 1.00 32.13 H new ATOM 0 HE2 LYS A 16 18.023 -12.985 -1.565 1.00 21.21 H new ATOM 0 HE3 LYS A 16 17.933 -14.542 -0.766 1.00 21.21 H new ATOM 0 HZ1 LYS A 16 19.914 -14.367 -2.125 1.00 51.33 H new ATOM 0 HZ2 LYS A 16 18.896 -15.579 -2.739 1.00 51.33 H new ATOM 0 HZ3 LYS A 16 18.983 -14.070 -3.513 1.00 51.33 H new ATOM 267 N THR A 17 14.511 -15.749 -4.097 1.00 72.23 N ATOM 268 CA THR A 17 14.813 -16.841 -5.014 1.00 21.21 C ATOM 269 C THR A 17 13.549 -17.352 -5.697 1.00 4.24 C ATOM 270 O THR A 17 13.544 -17.614 -6.900 1.00 42.22 O ATOM 271 CB THR A 17 15.498 -18.013 -4.285 1.00 45.34 C ATOM 272 OG1 THR A 17 16.131 -18.877 -5.235 1.00 65.23 O ATOM 273 CG2 THR A 17 14.491 -18.804 -3.465 1.00 13.40 C ATOM 0 H THR A 17 14.732 -15.944 -3.121 1.00 72.23 H new ATOM 0 HA THR A 17 15.493 -16.442 -5.767 1.00 21.21 H new ATOM 0 HB THR A 17 16.249 -17.603 -3.610 1.00 45.34 H new ATOM 0 HG1 THR A 17 16.565 -19.619 -4.764 1.00 65.23 H new ATOM 0 HG21 THR A 17 14.998 -19.626 -2.960 1.00 13.40 H new ATOM 0 HG22 THR A 17 14.032 -18.150 -2.723 1.00 13.40 H new ATOM 0 HG23 THR A 17 13.720 -19.204 -4.123 1.00 13.40 H new ATOM 281 N LEU A 18 12.479 -17.491 -4.922 1.00 2.10 N ATOM 282 CA LEU A 18 11.208 -17.970 -5.453 1.00 14.13 C ATOM 283 C LEU A 18 10.390 -16.819 -6.029 1.00 52.52 C ATOM 284 O LEU A 18 9.457 -17.033 -6.805 1.00 45.43 O ATOM 285 CB LEU A 18 10.410 -18.679 -4.357 1.00 14.30 C ATOM 286 CG LEU A 18 10.085 -20.152 -4.609 1.00 3.41 C ATOM 287 CD1 LEU A 18 10.255 -20.961 -3.333 1.00 32.41 C ATOM 288 CD2 LEU A 18 8.672 -20.301 -5.154 1.00 3.12 C ATOM 0 H LEU A 18 12.466 -17.279 -3.924 1.00 2.10 H new ATOM 0 HA LEU A 18 11.421 -18.677 -6.255 1.00 14.13 H new ATOM 0 HB2 LEU A 18 10.968 -18.605 -3.424 1.00 14.30 H new ATOM 0 HB3 LEU A 18 9.473 -18.141 -4.212 1.00 14.30 H new ATOM 0 HG LEU A 18 10.782 -20.536 -5.354 1.00 3.41 H new ATOM 0 HD11 LEU A 18 10.020 -22.007 -3.531 1.00 32.41 H new ATOM 0 HD12 LEU A 18 11.285 -20.880 -2.986 1.00 32.41 H new ATOM 0 HD13 LEU A 18 9.582 -20.577 -2.566 1.00 32.41 H new ATOM 0 HD21 LEU A 18 8.458 -21.356 -5.327 1.00 3.12 H new ATOM 0 HD22 LEU A 18 7.960 -19.900 -4.433 1.00 3.12 H new ATOM 0 HD23 LEU A 18 8.585 -19.754 -6.093 1.00 3.12 H new ATOM 300 N LEU A 19 10.746 -15.597 -5.647 1.00 30.33 N ATOM 301 CA LEU A 19 10.047 -14.411 -6.127 1.00 53.43 C ATOM 302 C LEU A 19 10.037 -14.364 -7.652 1.00 32.41 C ATOM 303 O LEU A 19 9.021 -14.041 -8.267 1.00 14.05 O ATOM 304 CB LEU A 19 10.705 -13.147 -5.572 1.00 1.53 C ATOM 305 CG LEU A 19 9.831 -11.892 -5.543 1.00 44.10 C ATOM 306 CD1 LEU A 19 10.251 -10.976 -4.404 1.00 15.41 C ATOM 307 CD2 LEU A 19 9.907 -11.159 -6.875 1.00 34.14 C ATOM 0 H LEU A 19 11.515 -15.402 -5.006 1.00 30.33 H new ATOM 0 HA LEU A 19 9.016 -14.461 -5.776 1.00 53.43 H new ATOM 0 HB2 LEU A 19 11.043 -13.353 -4.557 1.00 1.53 H new ATOM 0 HB3 LEU A 19 11.593 -12.933 -6.166 1.00 1.53 H new ATOM 0 HG LEU A 19 8.797 -12.195 -5.376 1.00 44.10 H new ATOM 0 HD11 LEU A 19 9.618 -10.088 -4.399 1.00 15.41 H new ATOM 0 HD12 LEU A 19 10.145 -11.503 -3.456 1.00 15.41 H new ATOM 0 HD13 LEU A 19 11.291 -10.680 -4.540 1.00 15.41 H new ATOM 0 HD21 LEU A 19 9.279 -10.269 -6.837 1.00 34.14 H new ATOM 0 HD22 LEU A 19 10.939 -10.867 -7.071 1.00 34.14 H new ATOM 0 HD23 LEU A 19 9.557 -11.815 -7.672 1.00 34.14 H new ATOM 319 N SER A 20 11.175 -14.692 -8.256 1.00 75.11 N ATOM 320 CA SER A 20 11.297 -14.687 -9.709 1.00 45.42 C ATOM 321 C SER A 20 10.414 -15.763 -10.333 1.00 40.42 C ATOM 322 O SER A 20 10.072 -15.693 -11.513 1.00 40.22 O ATOM 323 CB SER A 20 12.755 -14.906 -10.120 1.00 31.04 C ATOM 324 OG SER A 20 13.427 -13.671 -10.294 1.00 40.22 O ATOM 0 H SER A 20 12.025 -14.964 -7.762 1.00 75.11 H new ATOM 0 HA SER A 20 10.966 -13.714 -10.073 1.00 45.42 H new ATOM 0 HB2 SER A 20 13.265 -15.497 -9.360 1.00 31.04 H new ATOM 0 HB3 SER A 20 12.793 -15.478 -11.047 1.00 31.04 H new ATOM 0 HG SER A 20 14.357 -13.838 -10.555 1.00 40.22 H new ATOM 330 N ALA A 21 10.048 -16.757 -9.531 1.00 63.44 N ATOM 331 CA ALA A 21 9.203 -17.847 -10.003 1.00 64.41 C ATOM 332 C ALA A 21 7.726 -17.503 -9.849 1.00 51.11 C ATOM 333 O ALA A 21 6.923 -17.749 -10.750 1.00 24.45 O ATOM 334 CB ALA A 21 9.529 -19.130 -9.253 1.00 21.33 C ATOM 0 H ALA A 21 10.323 -16.830 -8.552 1.00 63.44 H new ATOM 0 HA ALA A 21 9.405 -17.997 -11.063 1.00 64.41 H new ATOM 0 HB1 ALA A 21 8.891 -19.936 -9.616 1.00 21.33 H new ATOM 0 HB2 ALA A 21 10.574 -19.393 -9.418 1.00 21.33 H new ATOM 0 HB3 ALA A 21 9.356 -18.982 -8.187 1.00 21.33 H new ATOM 340 N VAL A 22 7.373 -16.932 -8.702 1.00 15.12 N ATOM 341 CA VAL A 22 5.991 -16.553 -8.430 1.00 61.11 C ATOM 342 C VAL A 22 5.636 -15.239 -9.117 1.00 4.13 C ATOM 343 O VAL A 22 4.476 -14.989 -9.441 1.00 63.21 O ATOM 344 CB VAL A 22 5.734 -16.415 -6.918 1.00 21.13 C ATOM 345 CG1 VAL A 22 4.298 -15.987 -6.657 1.00 1.32 C ATOM 346 CG2 VAL A 22 6.048 -17.721 -6.203 1.00 53.02 C ATOM 0 H VAL A 22 8.025 -16.722 -7.946 1.00 15.12 H new ATOM 0 HA VAL A 22 5.361 -17.349 -8.827 1.00 61.11 H new ATOM 0 HB VAL A 22 6.395 -15.643 -6.524 1.00 21.13 H new ATOM 0 HG11 VAL A 22 4.135 -15.895 -5.583 1.00 1.32 H new ATOM 0 HG12 VAL A 22 4.112 -15.026 -7.136 1.00 1.32 H new ATOM 0 HG13 VAL A 22 3.616 -16.733 -7.064 1.00 1.32 H new ATOM 0 HG21 VAL A 22 5.861 -17.605 -5.135 1.00 53.02 H new ATOM 0 HG22 VAL A 22 5.414 -18.514 -6.599 1.00 53.02 H new ATOM 0 HG23 VAL A 22 7.095 -17.980 -6.362 1.00 53.02 H new ATOM 356 N GLY A 23 6.645 -14.401 -9.336 1.00 1.21 N ATOM 357 CA GLY A 23 6.419 -13.122 -9.983 1.00 45.24 C ATOM 358 C GLY A 23 6.153 -13.263 -11.469 1.00 3.10 C ATOM 359 O GLY A 23 5.496 -12.415 -12.072 1.00 51.21 O ATOM 0 H GLY A 23 7.614 -14.585 -9.077 1.00 1.21 H new ATOM 0 HA2 GLY A 23 5.572 -12.624 -9.511 1.00 45.24 H new ATOM 0 HA3 GLY A 23 7.289 -12.483 -9.832 1.00 45.24 H new ATOM 363 N SER A 24 6.667 -14.337 -12.061 1.00 54.41 N ATOM 364 CA SER A 24 6.485 -14.583 -13.487 1.00 24.11 C ATOM 365 C SER A 24 5.114 -15.191 -13.763 1.00 54.01 C ATOM 366 O SER A 24 4.519 -14.956 -14.815 1.00 31.14 O ATOM 367 CB SER A 24 7.582 -15.513 -14.009 1.00 24.34 C ATOM 368 OG SER A 24 7.858 -15.260 -15.375 1.00 65.02 O ATOM 0 H SER A 24 7.212 -15.050 -11.576 1.00 54.41 H new ATOM 0 HA SER A 24 6.550 -13.627 -14.007 1.00 24.11 H new ATOM 0 HB2 SER A 24 8.489 -15.377 -13.420 1.00 24.34 H new ATOM 0 HB3 SER A 24 7.273 -16.551 -13.883 1.00 24.34 H new ATOM 0 HG SER A 24 8.563 -15.866 -15.684 1.00 65.02 H new ATOM 374 N ALA A 25 4.618 -15.974 -12.811 1.00 14.24 N ATOM 375 CA ALA A 25 3.316 -16.614 -12.949 1.00 74.31 C ATOM 376 C ALA A 25 2.192 -15.670 -12.535 1.00 43.20 C ATOM 377 O ALA A 25 1.076 -15.753 -13.050 1.00 2.44 O ATOM 378 CB ALA A 25 3.265 -17.891 -12.124 1.00 22.45 C ATOM 0 H ALA A 25 5.099 -16.180 -11.935 1.00 14.24 H new ATOM 0 HA ALA A 25 3.174 -16.867 -14.000 1.00 74.31 H new ATOM 0 HB1 ALA A 25 2.287 -18.358 -12.237 1.00 22.45 H new ATOM 0 HB2 ALA A 25 4.037 -18.578 -12.469 1.00 22.45 H new ATOM 0 HB3 ALA A 25 3.434 -17.653 -11.074 1.00 22.45 H new ATOM 384 N LEU A 26 2.493 -14.773 -11.602 1.00 45.04 N ATOM 385 CA LEU A 26 1.508 -13.812 -11.118 1.00 62.23 C ATOM 386 C LEU A 26 1.280 -12.704 -12.141 1.00 71.13 C ATOM 387 O LEU A 26 0.217 -12.084 -12.173 1.00 1.13 O ATOM 388 CB LEU A 26 1.966 -13.209 -9.789 1.00 54.32 C ATOM 389 CG LEU A 26 1.403 -11.828 -9.450 1.00 44.34 C ATOM 390 CD1 LEU A 26 -0.110 -11.886 -9.317 1.00 54.43 C ATOM 391 CD2 LEU A 26 2.033 -11.295 -8.172 1.00 0.44 C ATOM 0 H LEU A 26 3.411 -14.691 -11.166 1.00 45.04 H new ATOM 0 HA LEU A 26 0.566 -14.339 -10.965 1.00 62.23 H new ATOM 0 HB2 LEU A 26 1.695 -13.897 -8.988 1.00 54.32 H new ATOM 0 HB3 LEU A 26 3.054 -13.144 -9.798 1.00 54.32 H new ATOM 0 HG LEU A 26 1.649 -11.146 -10.264 1.00 44.34 H new ATOM 0 HD11 LEU A 26 -0.492 -10.894 -9.076 1.00 54.43 H new ATOM 0 HD12 LEU A 26 -0.545 -12.224 -10.258 1.00 54.43 H new ATOM 0 HD13 LEU A 26 -0.379 -12.582 -8.522 1.00 54.43 H new ATOM 0 HD21 LEU A 26 1.621 -10.312 -7.946 1.00 0.44 H new ATOM 0 HD22 LEU A 26 1.818 -11.976 -7.349 1.00 0.44 H new ATOM 0 HD23 LEU A 26 3.112 -11.214 -8.304 1.00 0.44 H new ATOM 403 N SER A 27 2.284 -12.462 -12.978 1.00 30.00 N ATOM 404 CA SER A 27 2.193 -11.428 -14.002 1.00 5.43 C ATOM 405 C SER A 27 1.868 -12.037 -15.362 1.00 54.41 C ATOM 406 O SER A 27 1.704 -11.322 -16.351 1.00 71.42 O ATOM 407 CB SER A 27 3.505 -10.644 -14.082 1.00 51.22 C ATOM 408 OG SER A 27 3.708 -9.868 -12.914 1.00 55.51 O ATOM 0 H SER A 27 3.170 -12.968 -12.967 1.00 30.00 H new ATOM 0 HA SER A 27 1.387 -10.748 -13.726 1.00 5.43 H new ATOM 0 HB2 SER A 27 4.338 -11.335 -14.212 1.00 51.22 H new ATOM 0 HB3 SER A 27 3.491 -9.994 -14.957 1.00 51.22 H new ATOM 0 HG SER A 27 4.554 -9.378 -12.989 1.00 55.51 H new ATOM 414 N SER A 28 1.775 -13.362 -15.403 1.00 40.02 N ATOM 415 CA SER A 28 1.473 -14.069 -16.642 1.00 74.11 C ATOM 416 C SER A 28 0.110 -14.750 -16.560 1.00 72.11 C ATOM 417 O SER A 28 -0.337 -15.387 -17.514 1.00 43.34 O ATOM 418 CB SER A 28 2.557 -15.107 -16.940 1.00 12.34 C ATOM 419 OG SER A 28 3.781 -14.481 -17.282 1.00 23.01 O ATOM 0 H SER A 28 1.904 -13.968 -14.593 1.00 40.02 H new ATOM 0 HA SER A 28 1.448 -13.339 -17.451 1.00 74.11 H new ATOM 0 HB2 SER A 28 2.702 -15.746 -16.069 1.00 12.34 H new ATOM 0 HB3 SER A 28 2.233 -15.751 -17.758 1.00 12.34 H new ATOM 0 HG SER A 28 4.369 -14.462 -16.498 1.00 23.01 H new ATOM 425 N SER A 29 -0.546 -14.611 -15.412 1.00 52.15 N ATOM 426 CA SER A 29 -1.857 -15.215 -15.203 1.00 24.31 C ATOM 427 C SER A 29 -2.949 -14.150 -15.180 1.00 63.21 C ATOM 428 O SER A 29 -4.000 -14.336 -14.568 1.00 4.41 O ATOM 429 CB SER A 29 -1.873 -16.007 -13.894 1.00 10.12 C ATOM 430 OG SER A 29 -1.078 -17.176 -13.995 1.00 12.24 O ATOM 0 H SER A 29 -0.191 -14.086 -14.613 1.00 52.15 H new ATOM 0 HA SER A 29 -2.054 -15.894 -16.033 1.00 24.31 H new ATOM 0 HB2 SER A 29 -1.503 -15.381 -13.082 1.00 10.12 H new ATOM 0 HB3 SER A 29 -2.898 -16.281 -13.644 1.00 10.12 H new ATOM 0 HG SER A 29 -0.164 -16.976 -13.703 1.00 12.24 H new ATOM 436 N GLY A 30 -2.691 -13.033 -15.853 1.00 0.42 N ATOM 437 CA GLY A 30 -3.660 -11.953 -15.898 1.00 33.44 C ATOM 438 C GLY A 30 -4.181 -11.699 -17.298 1.00 62.43 C ATOM 439 O GLY A 30 -4.490 -10.564 -17.657 1.00 10.12 O ATOM 0 H GLY A 30 -1.828 -12.856 -16.368 1.00 0.42 H new ATOM 0 HA2 GLY A 30 -4.496 -12.192 -15.240 1.00 33.44 H new ATOM 0 HA3 GLY A 30 -3.202 -11.042 -15.513 1.00 33.44 H new ATOM 443 N GLY A 31 -4.277 -12.760 -18.094 1.00 64.41 N ATOM 444 CA GLY A 31 -4.762 -12.625 -19.455 1.00 62.41 C ATOM 445 C GLY A 31 -6.171 -12.070 -19.516 1.00 21.11 C ATOM 446 O GLY A 31 -6.581 -11.512 -20.533 1.00 71.54 O ATOM 0 H GLY A 31 -4.027 -13.710 -17.820 1.00 64.41 H new ATOM 0 HA2 GLY A 31 -4.092 -11.970 -20.013 1.00 62.41 H new ATOM 0 HA3 GLY A 31 -4.737 -13.598 -19.945 1.00 62.41 H new ATOM 450 N GLN A 32 -6.914 -12.224 -18.425 1.00 23.24 N ATOM 451 CA GLN A 32 -8.286 -11.736 -18.360 1.00 1.52 C ATOM 452 C GLN A 32 -8.326 -10.289 -17.879 1.00 54.32 C ATOM 453 O GLN A 32 -9.397 -9.693 -17.766 1.00 0.30 O ATOM 454 CB GLN A 32 -9.120 -12.618 -17.430 1.00 14.23 C ATOM 455 CG GLN A 32 -9.396 -14.003 -17.991 1.00 34.30 C ATOM 456 CD GLN A 32 -10.307 -13.971 -19.203 1.00 21.43 C ATOM 457 OE1 GLN A 32 -11.403 -13.412 -19.156 1.00 3.44 O ATOM 458 NE2 GLN A 32 -9.857 -14.573 -20.297 1.00 71.45 N ATOM 0 H GLN A 32 -6.589 -12.683 -17.574 1.00 23.24 H new ATOM 0 HA GLN A 32 -8.708 -11.778 -19.364 1.00 1.52 H new ATOM 0 HB2 GLN A 32 -8.602 -12.718 -16.476 1.00 14.23 H new ATOM 0 HB3 GLN A 32 -10.069 -12.122 -17.227 1.00 14.23 H new ATOM 0 HG2 GLN A 32 -8.452 -14.475 -18.263 1.00 34.30 H new ATOM 0 HG3 GLN A 32 -9.850 -14.621 -17.216 1.00 34.30 H new ATOM 0 HE21 GLN A 32 -8.942 -15.024 -20.291 1.00 71.45 H new ATOM 0 HE22 GLN A 32 -10.426 -14.585 -21.143 1.00 71.45 H new ATOM 467 N GLU A 33 -7.153 -9.731 -17.598 1.00 11.50 N ATOM 468 CA GLU A 33 -7.056 -8.353 -17.128 1.00 70.44 C ATOM 469 C GLU A 33 -6.963 -7.383 -18.303 1.00 22.43 C ATOM 470 O GLU A 33 -6.357 -7.692 -19.328 1.00 52.04 O ATOM 471 CB GLU A 33 -5.838 -8.187 -16.217 1.00 13.40 C ATOM 472 CG GLU A 33 -5.751 -9.234 -15.120 1.00 70.30 C ATOM 473 CD GLU A 33 -6.821 -9.060 -14.060 1.00 54.12 C ATOM 474 OE1 GLU A 33 -7.035 -7.912 -13.617 1.00 51.10 O ATOM 475 OE2 GLU A 33 -7.445 -10.070 -13.674 1.00 22.42 O ATOM 0 H GLU A 33 -6.257 -10.211 -17.687 1.00 11.50 H new ATOM 0 HA GLU A 33 -7.959 -8.124 -16.561 1.00 70.44 H new ATOM 0 HB2 GLU A 33 -4.933 -8.232 -16.823 1.00 13.40 H new ATOM 0 HB3 GLU A 33 -5.868 -7.197 -15.761 1.00 13.40 H new ATOM 0 HG2 GLU A 33 -5.841 -10.226 -15.562 1.00 70.30 H new ATOM 0 HG3 GLU A 33 -4.769 -9.182 -14.651 1.00 70.30 H new TER 482 GLU A 33